XGBoost-reproducible ML pipeline for metal-substituted whitlockite biomaterials: in-house MD descriptors (MSD / Lindemann / PMF) -> 5D Pareto screening -> Ni optimum. CFSE-dominant hardness model (Advanced Materials submission).
machine-learning dft molecular-dynamics xgboost materials-science computational-materials biomaterials pareto-optimization whitlockite
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Updated
Jun 24, 2026 - Python